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- ChemComp-E6O: 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6O
NameName: 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide

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Chemical information

Composition
Formula: C21H21ClN4O5S / Number of atoms: 53 / Formula weight: 476.933 / Formal charge: 0
Others

6l7l

Type: non-polymer / PDB classification: HETAIN / Three letter code: E6O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L7L
History
Create componentNov 6, 2019
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1CCC2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1

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InChIKey

InChI 1.03QYEZTBVHXSYEIR-ZMZPIMSZSA-N

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PDB entries

Showing all 1 items

PDB-6l7l:
Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide

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